butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate

C19H25N3O4 — CID 108856033

IUPACbutyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CC)CCO
InChIInChI=1S/C19H25N3O4/c1-3-5-12-26-19(25)16-8-6-7-9-17(16)21-18(24)15(13-20)14-22(4-2)10-11-23/h6-9,14,23H,3-5,10-12H2,1-2H3,(H,21,24)/b15-14-
InChIKeyRNAMGQHJHIBLMT-PFONDFGASA-N
MW359.43 g/mol
LogP2.30
Rot. Bonds10

About butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 108856033) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate
PubChem CID108856033
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CC)CCO
InChIInChI=1S/C19H25N3O4/c1-3-5-12-26-19(25)16-8-6-7-9-17(16)21-18(24)15(13-20)14-22(4-2)10-11-23/h6-9,14,23H,3-5,10-12H2,1-2H3,(H,21,24)/b15-14-
InChIKeyRNAMGQHJHIBLMT-PFONDFGASA-N
XLogP2.30
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827083
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822948
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856193

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate (CID 108856033) is butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N(CC)CCO.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is RNAMGQHJHIBLMT-PFONDFGASA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-5-12-26-19(25)16-8-6-7-9-17(16)21-18(24)15(13-20)14-22(4-2)10-11-23/h6-9,14,23H,3-5,10-12H2,1-2H3,(H,21,24)/b15-14-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 359.43 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).